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The Mechanism of the Carbon Dioxide-Carbon Reaction

✍ Scribed by Gadsby, J.; Long, F. J.; Sleightholm, P.; Sykes, K. W.

Book ID
120146572
Publisher
The Royal Society
Year
1948
Tongue
English
Weight
737 KB
Volume
193
Category
Article
ISSN
0962-8444

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Theoretical study of the reaction mechan
Theoretical study of the reaction mechanism of boron atom with carbon dioxide
✍ Chih-Hao Chin; Alexander M. Mebel; Der-Yan Hwang πŸ“‚ Article πŸ“… 2003 πŸ› Elsevier Science 🌐 English βš– 231 KB

Ab initio and density functional G2M(MP2)//B3LYP/6-311+G(d) calculations have been carried out to investigate the potential energy surface for the B + CO 2 ! BO + CO reaction. The most favorable reaction pathway has been shown to be B + CO 2 (0.0 kcal/mol) ! TS1 (19.2 kcal/mol) ! trans-BOCO ()25.1 k